THE NEXT GENERATION: A RIGOROUS QUANTUM MECHANICAL STUDY OF A NUCLEOTIDE-NUCLEO

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. New steps towards understanding the underlying physics of biologically interesting molecular systems is not possible due to new advances in quantum chemical methods. Namely the advent of density functional theory and the method high effectiveness in to describe accurately the structure and properties of molecular systems. Namely, we have shown in the past that in conjuction with a DZP++ basis, DFT does an excellent job describing anion systems and therefore the electron affinity. Recently, we described nucleoside pairs and their anions with DFT, and it is a natural extension to move on now to nucleotide pairs. In this work, we will describe the Deoxyadenosine 3-monophosphate (3-dAMP) - Deoxythymidine 5-monophosphate (5-dTMP) pair and its monoanion. This development grant will be used to determine which quantum chemistry program can be used on high performance machines available at the PSC to perfosrm the large calculations we propose. Possible candidates will be GAMESS-US, MPQC, NWChem and Q-Chem.